1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene

C19H20BrFO — CID 118585581

IUPAC1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C19H20BrFO/c1-12-10-15(21)8-9-17(12)22-11-16-18(19(16,2)3)13-4-6-14(20)7-5-13/h4-10,16,18H,11H2,1-3H3/t16-,18-/m0/s1
InChIKeyIFDBEXHRFKTMBJ-WMZOPIPTSA-N
MW363.27 g/mol
LogP5.72
Rot. Bonds4

About 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene

1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene (PubChem CID 118585581) has the molecular formula C19H20BrFO and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene
PubChem CID118585581
Molecular FormulaC19H20BrFO
Molecular Weight363.27 g/mol
Exact Mass362.07
IUPAC Name1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C19H20BrFO/c1-12-10-15(21)8-9-17(12)22-11-16-18(19(16,2)3)13-4-6-14(20)7-5-13/h4-10,16,18H,11H2,1-3H3/t16-,18-/m0/s1
InChIKeyIFDBEXHRFKTMBJ-WMZOPIPTSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene (CID 118585581) is 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(Br)cc2)C1(C)C.
What is the InChIKey of 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene?
The InChIKey is IFDBEXHRFKTMBJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H20BrFO/c1-12-10-15(21)8-9-17(12)22-11-16-18(19(16,2)3)13-4-6-14(20)7-5-13/h4-10,16,18H,11H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene?
1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene has a molecular weight of 363.27 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-3-(4-bromophenyl)-2,2-dimethylcyclopropyl]methoxy]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 118585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).